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PUBCHEM-ZINC05890350

 MMsINC code: MMs03431362
Type: Neutral
Formula: C22H26N4O4
SMILES:   O1CCN(CC1)c1cc(OCC)c(NC(=O)c2cc3[nH]cnc3cc2)cc1OCC
InChI:   InChI=1/C22H26N4O4/c1-3-29-20-13-19(26-7-9-28-10-8-26)21(30-4-2)12-18(20)25-22(27)15-5-6-16-17(11-15)24-14-23-16/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,23,24)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.74864  SlogP: 3.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410348  Sterimol/B1: 2.26284  Sterimol/B2: 3.22883  Sterimol/B3: 4.01575
  Sterimol/B4: 12.252  Sterimol/L: 19.3062 
 
 Surface and Volume Properties
  Accessible surface: 721.833  Positive charged surface: 549.176  Negative charged surface: 172.657  Volume: 388.5
  Hydrophobic surface: 559.822  Hydrophilic surface: 162.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.